GENERAL INFO

Title: 000248700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11FN2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -824.539615466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7827 -6.2415 0.9895 7.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4879 -111.0762 -114.1169 13.0459 2.4750 -1.3439

JOB |

Energies

Energy Value Units
SCF Done: -824.539639295 Eh
Zero-point correction 0.224072 Eh
Thermal correction to Energy 0.238956 Eh
Thermal correction to Enthalpy 0.239900 Eh
Thermal correction to Gibbs Free Energy 0.180213 Eh
Sum of electronic and zero-point Energies -824.315567 Eh
Sum of electronic and thermal Energies -824.300683 Eh
Sum of electronic and thermal Enthalpies -824.299739 Eh
Sum of electronic and thermal Free Energies -824.359426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3830 -6.5424 -0.0108 7.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4034 -111.9358 -114.6245 -11.9884 3.7593 1.4054

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